2-(7-hydroxy-7-methyl-2,3,4,7-tetrahydro-1,4-oxazepin-5-yl)-3-(2-hydroxyphenyl)acrylic acid | 1309791-68-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 2-(7-hydroxy-7-methyl-2,3,4,7-tetrahydro-1,4-oxazepin-5-yl)-3-(2-hydroxyphenyl)acrylic acid
• 英文别名: 2-(7-Hydroxy-7-methyl-2,3,4,7-tetrahydro-1,4-oxazepin-5-yl)-3-(2-hydroxy-phenyl)acrylic acid；2-(7-hydroxy-7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-yl)-3-(2-hydroxyphenyl)prop-2-enoic acid
• CAS: 1309791-68-1
• 化学式: C₁₅H₁₇NO₅
• 分子量: 291.304
• InChiKey: YUNUIHLTCHZNKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  99
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-acetoacetylcoumarin 、 C.I.酸性橙108 在 盐酸 作用下， 以 异丙醇 为溶剂， 反应 0.35h， 以80%的产率得到2-(7-hydroxy-7-methyl-2,3,4,7-tetrahydro-1,4-oxazepin-5-yl)-3-(2-hydroxyphenyl)acrylic acid
  参考文献：
  名称：

  Interaction of 3-acetoacetyl-2H-chromen-2-one with azanucleophilic reagents

  摘要：

  The reactions of 3-acetoacetylchromen-2-one with mono-and binucleophilic reagents, under the action of microwave irradiation have been studied. It was shown that depending on the nucleophilicity of the reactant new heterocyclic systems were formed involving the oxo group of the substituent in position 3 of the heterofragment, its opening, or recyclization.

  DOI：

  10.1007/s10593-011-0700-9